(3R)-1-[2-[[(4aS)-1-(8-oxabicyclo[3.2.1]octan-3-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C41H47F2N5O4 — CID 176662114

About (3R)-1-[2-[[(4aS)-1-(8-oxabicyclo[3.2.1]octan-3-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[2-[[(4aS)-1-(8-oxabicyclo[3.2.1]octan-3-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 176662114) has the molecular formula C41H47F2N5O4 and a molecular weight of 711.85 g/mol. Its IUPAC name is (3R)-1-[2-[[(4aS)-1-(8-oxabicyclo[3.2.1]octan-3-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[2-[[(4aS)-1-(8-oxabicyclo[3.2.1]octan-3-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 176662114
• Molecular Formula: C41H47F2N5O4
• Molecular Weight: 711.85 g/mol
• Exact Mass: 711.36
• IUPAC Name: (3R)-1-[2-[[(4aS)-1-(8-oxabicyclo[3.2.1]octan-3-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(c3F)NC(OC[C@]35CCCC3N(C3CC6CCC(C3)O6)CCC5)N=C4N3CCC[C@@](C)(O)C3)c12
• InChI: InChI=1S/C41H47F2N5O4/c1-3-29-32(42)11-8-24-17-26(49)20-30(34(24)29)36-35(43)37-31(21-44-36)38(47-15-5-12-40(2,50)22-47)46-39(45-37)51-23-41-13-4-7-33(41)48(16-6-14-41)25-18-27-9-10-28(19-25)52-27/h1,8,11,17,20-21,25,27-28,33,39,45,49-50H,4-7,9-10,12-16,18-19,22-23H2,2H3/t25?,27?,28?,33?,39?,40-,41-/m1/s1
• InChIKey: LENDMXYQXGTZNN-COVHACGTSA-N
• XLogP: 6.53
• TPSA: 102.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.85
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[(4aS)-1-(8-oxabicyclo[3.2.1]octan-3-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of (3R)-1-[2-[[(4aS)-1-(8-oxabicyclo[3.2.1]octan-3-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 176662114) is (3R)-1-[2-[[(4aS)-1-(8-oxabicyclo[3.2.1]octan-3-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for (3R)-1-[2-[[(4aS)-1-(8-oxabicyclo[3.2.1]octan-3-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for (3R)-1-[2-[[(4aS)-1-(8-oxabicyclo[3.2.1]octan-3-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(c3F)NC(OC[C@]35CCCC3N(C3CC6CCC(C3)O6)CCC5)N=C4N3CCC[C@@](C)(O)C3)c12.

What is the InChIKey of (3R)-1-[2-[[(4aS)-1-(8-oxabicyclo[3.2.1]octan-3-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is LENDMXYQXGTZNN-COVHACGTSA-N. The full InChI is InChI=1S/C41H47F2N5O4/c1-3-29-32(42)11-8-24-17-26(49)20-30(34(24)29)36-35(43)37-31(21-44-36)38(47-15-5-12-40(2,50)22-47)46-39(45-37)51-23-41-13-4-7-33(41)48(16-6-14-41)25-18-27-9-10-28(19-25)52-27/h1,8,11,17,20-21,25,27-28,33,39,45,49-50H,4-7,9-10,12-16,18-19,22-23H2,2H3/t25?,27?,28?,33?,39?,40-,41-/m1/s1.

What are the key properties of (3R)-1-[2-[[(4aS)-1-(8-oxabicyclo[3.2.1]octan-3-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

(3R)-1-[2-[[(4aS)-1-(8-oxabicyclo[3.2.1]octan-3-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 711.85 g/mol, XLogP of 6.53, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-[[(4aS)-1-(8-oxabicyclo[3.2.1]octan-3-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 176662114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).